439230
  -OEChem-06042102403D

 22 21  0     1  0  0  0  0  0999 V2000
    0.4714    1.7900    0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -1.6147    0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -1.9106   -0.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -0.3943    0.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760    1.0427   -0.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1477    0.0523    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216    0.3680   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    2.0581   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -0.7332   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304   -0.6582   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -0.6430    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    0.6037    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    1.1075   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -0.1131   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    1.5916   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    2.8445   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073    2.5640   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -1.3399   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -0.0829   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    2.4217    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -1.0699    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -2.5662   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439230

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
18
30
31
25
23
6
37
8
19
36
34
10
13
27
32
2
22
33
9
17
11
14
5
12
15
29
35
28
4
16
20
21
26
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.66
2 -0.68
20 0.4
21 0.4
22 0.5
3 -0.65
4 -0.57
5 0.28
7 0.06
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006B3BE00000001

> <PUBCHEM_MMFF94_ENERGY>
16.7355

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.582

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17972863775001389916
12423570 1 10921397291598664253
12716758 59 17977091362707973064
18185500 45 18341060704091533615
20653091 64 18121515788703356905
21040471 1 17540534617559494260
21061003 4 17917421038778433288
23552423 10 18115037289935505966
23552449 11 18128256877339703995
29004967 10 18272085006701841482

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
3.09
2.08
1
0.33
0.33
-0.03
-2.09
-0.28
0.64
0.21
-0.15
0.23
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
342.565

> <PUBCHEM_SHAPE_VOLUME>
113.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
